61694152
  -OEChem-04262417403D

 50 50  0     0  0  0  0  0  0999 V2000
   -0.9987    0.8595    2.8828 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324    0.6391    0.2179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172   -2.6500    0.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.2905    0.7213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979    1.2563   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809    2.7855   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -0.3154    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -1.7112   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843    3.2111   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    3.4164   -2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    0.9323    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    1.6435    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    0.4347    1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283   -2.5289   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -4.0232    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -0.2450    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -1.2735   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    0.1551    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -1.9019   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -0.4731   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643   -1.5017   -1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203    0.8673   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    0.9414   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    3.1850   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -0.3554    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    0.0644   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -2.0061    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -1.7111   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    2.8145   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    4.3032   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342    2.8703    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    3.0836   -3.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    3.1417   -2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    4.5089   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    1.2705   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    2.1567    2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    2.3669    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    0.7543    2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -0.2972    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -2.7315   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472   -3.2357   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865   -1.5353   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308   -4.7261    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -4.3212   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -4.1372    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909   -1.5966    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.9564    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -2.7027   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.1612   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -1.9907   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61694152

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
87
147
21
132
102
67
76
124
131
104
98
37
66
108
39
50
153
135
74
130
45
105
100
144
86
27
129
154
122
22
157
91
163
162
2
47
83
57
134
94
64
49
155
34
9
10
7
12
146
85
103
125
33
58
32
115
93
75
8
137
65
112
149
158
51
41
56
90
53
30
72
160
101
69
19
140
80
59
127
136
126
120
161
92
31
70
13
5
128
28
17
142
68
99
14
113
24
15
110
38
4
81
118
123
44
63
152
117
109
20
121
95
150
114
82
48
62
3
23
133
16
111
107
52
138
77
156
6
96
61
79
71
42
60
73
78
116
11
43
148
29
35
97
40
54
89
26
119
36
84
151
143
55
25
139
159
145
141
106
18
88

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.38
11 0.5
12 0.3
13 0.14
14 0.27
15 0.27
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.66
20 -0.15
21 -0.15
3 -0.81
35 0.37
4 -0.73
46 0.15
47 0.15
48 0.15
49 0.15
5 0.3
50 0.15
7 0.3
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 cation
1 4 donor
3 6 9 10 hydrophobe
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
03AD60C800000001

> <PUBCHEM_MMFF94_ENERGY>
52.8915

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17487925336176802713
11488393 25 16744262185001626995
12596602 18 14619671313953456323
12617007 42 17900244605911258579
12788726 201 17967524671322861739
15422964 175 17917424388610331264
15664445 248 17971743621866329529
17357779 13 18270954760351892727
1813 80 18189055472573183811
20693207 138 18273216400177810784
21285901 2 18267847553724547407
21713013 43 18341902861721772198
22620623 9 18336256882313855897
22849341 161 18190194558461908225
23557571 272 18191287455012334185
26353 1 17968655063771011509
3729539 64 17548984355971534223
484985 159 17773051760342926226
4921388 177 18339361859868739196
7399639 24 18053644052755432976

> <PUBCHEM_SHAPE_MULTIPOLES>
421.08
8.71
4.33
2.2
6.81
1.15
-0.66
5.5
3.21
-7.04
1.99
0.21
-1.55
1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.509

> <PUBCHEM_SHAPE_VOLUME>
258.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$